SC53-0659 Screening compound: (7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)tetrahydro-1H-pyrrolo[3,4-c]pyridin-5(4H,6H)-yl (4-fluorophenyl) sulfone

SC53-0659 Screening compound: (7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)tetrahydro-1H-pyrrolo[3,4-c]pyridin-5(4H,6H)-yl (4-fluorophenyl) sulfone
SC53-0659 Screening compound: (7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)tetrahydro-1H-pyrrolo[3,4-c]pyridin-5(4H,6H)-yl (4-fluorophenyl) sulfone alternative view

Chemical Structure Depiction of ChemDiv screening compound SC53-0659
(7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)tetrahydro-1H-pyrrolo[3,4-c]pyridin-5(4H,6H)-yl (4-fluorophenyl) sulfone

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

SC53-0659

Molecular Formula

C23H25FN4O3S (C23 H25 FN4 O3 S)

Compound Name

(7aR)-2-benzyl-3a-(5-methyl-1,2,4-oxadiazol-3-yl)tetrahydro-1H-pyrrolo[3,4-c]pyridin-5(4H,6H)-yl (4-fluorophenyl) sulfone

IUPAC name

3-[(3aR7aR)-2-benzyl-5-(4-fluorobenzenesulfonyl)-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]-5-methyl-124-oxadiazole

SMILES

Cc1nc([C@@](CN(Cc2ccccc2)C2)(C3)[C@@H]2CCN3S(c(cc2)ccc2F)(=O)=O)no1

InChI

InChI=1S/C23H25FN4O3S/c1-17-25-22(26-31-17)23-15-27(13-18-5-3-2-4-6-18)14-19(23)11-12-28(16-23)32(29,30)21-9-7-20(24)8-10-21/h2-10,19H,11-16H2,1H3/t19-,23-/m0/s1

InChI Key

ADZUWDLBMHSXFY-CVDCTZTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.493

Distribution Coefficient, logD

1.258

Water Solubility, LogSw

-3.54

Polar Surface Area

66.482

Acid Dissociation Constant (pKa)

25.70

Base Dissociation Constant (pKb)

9.63

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.13

SC53-0659 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SC53-0659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC53-0659?
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What is the minimum amount of SC53-0659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC53-0659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC53-0659
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of SC53-0659 available by request